# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_b220909a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2237856'
loop_
_audit_author_name
_audit_author_address
'Wei Liu'
;Soochow University
China
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H40 N2 S'
_chemical_formula_sum            'C59 H40 N2 S'
_chemical_formula_weight         808.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.8064(13)
_cell_length_b                   9.4999(4)
_cell_length_c                   15.0847(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.312(2)
_cell_angle_gamma                90
_cell_volume                     4520.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      63.22
_cell_measurement_theta_min      4.23
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1659 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            132525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.570
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.14
_diffrn_source_power             0.2193604
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8679
_reflns_number_total             11257
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.783
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11257
_refine_ls_number_restraints     1602
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)²+3.3382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C33 \\sim C49 \\sim C2 \\sim C41 \\sim C3 \\sim C57 \\sim C4 \\sim C37
\\sim C5 \\sim C45 \\sim C6 \\sim C53 \\sim C7 \\sim C31 \\sim C8 \\sim C35
\\sim C9 \\sim C39 \\sim C10 \\sim C43 \\sim C11 \\sim C47 \\sim C12 \\sim C51
\\sim C13 \\sim C55 \\sim C14 \\sim C59 \\sim C15 \\sim C32 \\sim C16 \\sim C34
\\sim C17 \\sim C36 \\sim C18 \\sim C38 \\sim C19 \\sim C40 \\sim C20 \\sim C42
\\sim C21 \\sim C44 \\sim C22 \\sim C46 \\sim C23 \\sim C48 \\sim C24 \\sim C50
\\sim C25 \\sim C52 \\sim C26 \\sim C54 \\sim C27 \\sim C56 \\sim C28 \\sim C58
\\sim C29 \\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C48(H48), C49(H49), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76130(2) 0.76306(5) 0.69428(3) 0.02437(15) Uani 1 1 d . . . . .
N1 N 0.81343(5) 0.76923(19) 0.54482(12) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.86431(7) -0.0346(2) 0.78959(14) 0.0260(4) Uani 1 1 d . U . . .
H1 H 0.841091 -0.027482 0.743516 0.031 Uiso 1 1 calc R U . . .
N2 N 0.98722(6) 1.1718(2) 0.50958(15) 0.0358(4) Uani 1 1 d . . . . .
C2 C 0.87597(7) -0.1651(2) 0.82563(15) 0.0295(4) Uani 1 1 d . U . . .
H2 H 0.860690 -0.246801 0.804223 0.035 Uiso 1 1 calc R U . . .
C3 C 0.90991(7) -0.1771(2) 0.89296(14) 0.0298(5) Uani 1 1 d . U . . .
H3 H 0.917939 -0.266740 0.917415 0.036 Uiso 1 1 calc R U . . .
C4 C 0.93196(7) -0.0577(2) 0.92422(14) 0.0293(4) Uani 1 1 d . U . . .
H4 H 0.955025 -0.065435 0.970610 0.035 Uiso 1 1 calc R U . . .
C5 C 0.92051(6) 0.0732(2) 0.88804(14) 0.0258(4) Uani 1 1 d . U . . .
H5 H 0.936016 0.154439 0.909486 0.031 Uiso 1 1 calc R U . . .
C6 C 0.88637(6) 0.0868(2) 0.82034(13) 0.0228(4) Uani 1 1 d . U . . .
C7 C 0.94451(6) 0.2601(2) 0.71812(14) 0.0258(4) Uani 1 1 d . U . . .
H7 H 0.944626 0.162423 0.704682 0.031 Uiso 1 1 calc R U . . .
C8 C 0.97686(7) 0.3459(3) 0.69514(15) 0.0305(5) Uani 1 1 d . U . . .
H8 H 0.998618 0.306831 0.665045 0.037 Uiso 1 1 calc R U . . .
C9 C 0.97752(7) 0.4877(3) 0.71587(16) 0.0322(5) Uani 1 1 d . U . . .
H9 H 0.999407 0.546255 0.699176 0.039 Uiso 1 1 calc R U . . .
C10 C 0.94603(7) 0.5443(2) 0.76126(15) 0.0302(5) Uani 1 1 d . U . . .
H10 H 0.946804 0.641202 0.777018 0.036 Uiso 1 1 calc R U . . .
C11 C 0.91355(6) 0.4594(2) 0.78345(14) 0.0255(4) Uani 1 1 d . U . . .
H11 H 0.892154 0.498662 0.814468 0.031 Uiso 1 1 calc R U . . .
C12 C 0.91181(6) 0.3165(2) 0.76083(13) 0.0226(4) Uani 1 1 d . U . . .
C13 C 0.87521(6) 0.2264(2) 0.77878(13) 0.0216(4) Uani 1 1 d . U . . .
C14 C 0.83455(6) 0.2697(2) 0.75446(13) 0.0220(4) Uani 1 1 d . U . . .
C15 C 0.79713(7) 0.1599(2) 0.87466(15) 0.0285(4) Uani 1 1 d . U . . .
H15 H 0.821567 0.177292 0.916339 0.034 Uiso 1 1 calc R U . . .
C16 C 0.76246(7) 0.0949(3) 0.90320(16) 0.0361(5) Uani 1 1 d . U . . .
H16 H 0.763316 0.066929 0.963865 0.043 Uiso 1 1 calc R U . . .
C17 C 0.72627(7) 0.0705(3) 0.84328(18) 0.0387(5) Uani 1 1 d . U . . .
H17 H 0.702570 0.024167 0.862544 0.046 Uiso 1 1 calc R U . . .
C18 C 0.72492(7) 0.1140(3) 0.75526(17) 0.0349(5) Uani 1 1 d . U . . .
H18 H 0.699921 0.100263 0.714541 0.042 Uiso 1 1 calc R U . . .
C19 C 0.76004(7) 0.1777(2) 0.72661(15) 0.0290(4) Uani 1 1 d . U . . .
H19 H 0.758958 0.206271 0.666006 0.035 Uiso 1 1 calc R U . . .
C20 C 0.79699(6) 0.2005(2) 0.78555(13) 0.0229(4) Uani 1 1 d . U . . .
C21 C 0.82560(6) 0.3939(2) 0.69513(13) 0.0216(4) Uani 1 1 d . U . . .
C22 C 0.79785(6) 0.4999(2) 0.71546(13) 0.0217(4) Uani 1 1 d . U . . .
H22 H 0.781649 0.487576 0.763624 0.026 Uiso 1 1 calc R U . . .
C23 C 0.79385(6) 0.6234(2) 0.66550(13) 0.0215(4) Uani 1 1 d . U . . .
C24 C 0.81673(6) 0.6400(2) 0.59283(13) 0.0222(4) Uani 1 1 d . U . . .
C25 C 0.84107(6) 0.5294(2) 0.56679(13) 0.0240(4) Uani 1 1 d . U . . .
H25 H 0.854532 0.537052 0.514271 0.029 Uiso 1 1 calc R U . . .
C26 C 0.84553(6) 0.4084(2) 0.61776(13) 0.0237(4) Uani 1 1 d . U . . .
H26 H 0.862412 0.333392 0.600149 0.028 Uiso 1 1 calc R U . . .
C27 C 0.61629(8) 0.5432(3) 0.2748(2) 0.0487(7) Uani 1 1 d . U . . .
H27 H 0.616618 0.453426 0.247201 0.058 Uiso 1 1 calc R U . . .
C28 C 0.61138(8) 0.6624(3) 0.2231(2) 0.0466(6) Uani 1 1 d . U . . .
H28 H 0.608333 0.655089 0.159774 0.056 Uiso 1 1 calc R U . . .
C29 C 0.61086(8) 0.7943(3) 0.26356(19) 0.0432(6) Uani 1 1 d . U . . .
H29 H 0.606442 0.876094 0.227383 0.052 Uiso 1 1 calc R U . . .
C30 C 0.61673(7) 0.8077(3) 0.35632(18) 0.0378(5) Uani 1 1 d . U . . .
C31 C 0.62150(8) 0.6843(3) 0.40750(19) 0.0419(6) Uani 1 1 d . U . . .
H31 H 0.625298 0.690459 0.470877 0.050 Uiso 1 1 calc R U . . .
C32 C 0.62075(8) 0.5535(3) 0.3669(2) 0.0479(6) Uani 1 1 d . U . . .
H32 H 0.623302 0.470667 0.402406 0.057 Uiso 1 1 calc R U . . .
C33 C 0.50380(10) 1.1880(4) 0.3096(3) 0.0664(9) Uani 1 1 d . U . . .
H33 H 0.479068 1.240230 0.288593 0.080 Uiso 1 1 calc R U . . .
C34 C 0.54327(10) 1.2457(4) 0.3063(3) 0.0639(9) Uani 1 1 d . U . . .
H34 H 0.545728 1.338772 0.284543 0.077 Uiso 1 1 calc R U . . .
C35 C 0.57944(8) 1.1684(3) 0.3348(2) 0.0491(7) Uani 1 1 d . U . . .
H35 H 0.606540 1.208280 0.330999 0.059 Uiso 1 1 calc R U . . .
C36 C 0.57657(7) 1.0332(3) 0.36874(19) 0.0411(6) Uani 1 1 d . U . . .
C37 C 0.53644(8) 0.9753(3) 0.3723(2) 0.0512(7) Uani 1 1 d . U . . .
H37 H 0.533864 0.882458 0.394411 0.061 Uiso 1 1 calc R U . . .
C38 C 0.50016(9) 1.0536(4) 0.3436(3) 0.0596(8) Uani 1 1 d . U . . .
H38 H 0.472917 1.014745 0.347317 0.071 Uiso 1 1 calc R U . . .
C39 C 0.61535(7) 0.9489(3) 0.39838(17) 0.0369(5) Uani 1 1 d . U . . .
C40 C 0.64720(7) 0.9981(3) 0.45855(16) 0.0341(5) Uani 1 1 d . U . . .
C41 C 0.61051(10) 1.1673(4) 0.5531(2) 0.0523(7) Uani 1 1 d . U . . .
H41 H 0.586825 1.105698 0.550001 0.063 Uiso 1 1 calc R U . . .
C42 C 0.61062(13) 1.2919(4) 0.6014(2) 0.0671(9) Uani 1 1 d . U . . .
H42 H 0.586855 1.315037 0.630863 0.081 Uiso 1 1 calc R U . . .
C43 C 0.64476(13) 1.3826(4) 0.6072(2) 0.0656(9) Uani 1 1 d . U . . .
H43 H 0.644417 1.467579 0.640238 0.079 Uiso 1 1 calc R U . . .
C44 C 0.67944(11) 1.3493(3) 0.5646(2) 0.0527(7) Uani 1 1 d . U . . .
H44 H 0.703061 1.411204 0.568204 0.063 Uiso 1 1 calc R U . . .
C45 C 0.67946(8) 1.2249(3) 0.51678(17) 0.0394(5) Uani 1 1 d . U . . .
H45 H 0.703546 1.201900 0.488335 0.047 Uiso 1 1 calc R U . . .
C46 C 0.64509(8) 1.1324(3) 0.50917(15) 0.0363(5) Uani 1 1 d . U . . .
C47 C 0.68887(6) 0.9227(2) 0.47705(15) 0.0287(4) Uani 1 1 d . U . . .
C48 C 0.71533(7) 0.9053(3) 0.41096(14) 0.0301(5) Uani 1 1 d . U . . .
H48 H 0.705421 0.930371 0.350954 0.036 Uiso 1 1 calc R U . . .
C49 C 0.75614(7) 0.8517(2) 0.43194(14) 0.0270(4) Uani 1 1 d . U . . .
H49 H 0.773663 0.838331 0.386120 0.032 Uiso 1 1 calc R U . . .
C50 C 0.77121(6) 0.8178(2) 0.51969(13) 0.0230(4) Uani 1 1 d . U . . .
C51 C 0.74382(6) 0.8242(2) 0.58508(13) 0.0228(4) Uani 1 1 d . U . . .
C52 C 0.70314(6) 0.8782(2) 0.56388(14) 0.0262(4) Uani 1 1 d . U . . .
H52 H 0.684895 0.884927 0.608912 0.031 Uiso 1 1 calc R U . . .
C53 C 0.84880(6) 0.8573(2) 0.54356(13) 0.0218(4) Uani 1 1 d . U . . .
C54 C 0.84561(6) 0.9865(2) 0.49814(14) 0.0256(4) Uani 1 1 d . U . . .
H54 H 0.818745 1.018666 0.470959 0.031 Uiso 1 1 calc R U . . .
C55 C 0.88134(7) 1.0673(2) 0.49272(14) 0.0265(4) Uani 1 1 d . U . . .
H55 H 0.878750 1.154160 0.461273 0.032 Uiso 1 1 calc R U . . .
C56 C 0.92124(6) 1.0232(2) 0.53281(14) 0.0252(4) Uani 1 1 d . U . . .
C57 C 0.92429(6) 0.8987(2) 0.58233(13) 0.0257(4) Uani 1 1 d . U . . .
H57 H 0.950957 0.869685 0.612341 0.031 Uiso 1 1 calc R U . . .
C58 C 0.88865(6) 0.8173(2) 0.58790(13) 0.0239(4) Uani 1 1 d . U . . .
H58 H 0.891101 0.733075 0.622165 0.029 Uiso 1 1 calc R U . . .
C59 C 0.95807(7) 1.1046(2) 0.52087(15) 0.0282(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C23 1.771(2) . ?
S1 C51 1.768(2) . ?
N1 C24 1.422(3) . ?
N1 C50 1.425(2) . ?
N1 C53 1.404(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(3) . ?
C1 C6 1.398(3) . ?
N2 C59 1.156(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C13 1.491(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.497(3) . ?
C13 C14 1.362(3) . ?
C14 C20 1.491(3) . ?
C14 C21 1.486(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.404(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C27 C32 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 C31 1.401(4) . ?
C30 C39 1.487(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C33 C38 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 C37 1.397(4) . ?
C36 C39 1.491(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.354(3) . ?
C40 C46 1.493(4) . ?
C40 C47 1.501(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C41 C46 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(4) . ?
C47 C48 1.394(3) . ?
C47 C52 1.396(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 C51 1.398(3) . ?
C51 C52 1.391(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(3) . ?
C53 C58 1.408(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(3) . ?
C56 C57 1.396(3) . ?
C56 C59 1.434(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(3) . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C51 S1 C23 98.17(9) . . ?
C24 N1 C50 114.90(16) . . ?
C53 N1 C24 120.91(16) . . ?
C53 N1 C50 122.20(17) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.68(19) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.45(19) . . ?
C1 C6 C13 120.80(18) . . ?
C5 C6 C13 120.67(19) . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C12 120.5(2) . . ?
C12 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.93(19) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 118.40(19) . . ?
C7 C12 C13 120.37(19) . . ?
C11 C12 C13 121.20(18) . . ?
C6 C13 C12 115.84(17) . . ?
C14 C13 C6 123.28(18) . . ?
C14 C13 C12 120.82(18) . . ?
C13 C14 C20 123.61(18) . . ?
C13 C14 C21 120.27(18) . . ?
C21 C14 C20 116.11(17) . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C20 121.2(2) . . ?
C20 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C14 121.31(18) . . ?
C19 C20 C14 120.72(18) . . ?
C19 C20 C15 117.95(19) . . ?
C22 C21 C14 121.16(18) . . ?
C22 C21 C26 118.43(18) . . ?
C26 C21 C14 120.40(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(18) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 S1 120.99(15) . . ?
C22 C23 C24 119.92(18) . . ?
C24 C23 S1 119.07(15) . . ?
C23 C24 N1 118.96(18) . . ?
C25 C24 N1 121.06(18) . . ?
C25 C24 C23 119.94(19) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.56(18) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.29(19) . . ?
C25 C26 H26 119.4 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C32 120.2(3) . . ?
C32 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 117.9(3) . . ?
C29 C30 C39 120.3(2) . . ?
C31 C30 C39 121.8(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C38 120.0(3) . . ?
C38 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 118.8(2) . . ?
C35 C36 C39 121.1(2) . . ?
C37 C36 C39 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.1(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C30 C39 C36 115.1(2) . . ?
C40 C39 C30 122.5(2) . . ?
C40 C39 C36 122.4(3) . . ?
C39 C40 C46 124.0(2) . . ?
C39 C40 C47 121.8(2) . . ?
C46 C40 C47 114.1(2) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C46 120.1(3) . . ?
C46 C41 H41 119.9 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.9(3) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C40 122.4(3) . . ?
C41 C46 C45 117.9(3) . . ?
C45 C46 C40 119.6(2) . . ?
C48 C47 C40 121.52(19) . . ?
C48 C47 C52 118.78(19) . . ?
C52 C47 C40 119.5(2) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.72(19) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.03(19) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 N1 121.91(18) . . ?
C49 C50 C51 119.52(18) . . ?
C51 C50 N1 118.49(17) . . ?
C50 C51 S1 119.52(15) . . ?
C52 C51 S1 120.56(16) . . ?
C52 C51 C50 119.91(18) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.62(19) . . ?
C51 C52 H52 119.7 . . ?
N1 C53 C58 120.47(18) . . ?
C54 C53 N1 121.31(17) . . ?
C54 C53 C58 118.23(18) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.39(19) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(2) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C59 119.7(2) . . ?
C57 C56 C55 118.86(19) . . ?
C57 C56 C59 121.47(19) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.30(19) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.00(19) . . ?
C57 C58 H58 119.5 . . ?
N2 C59 C56 178.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C23 C24 N1 0.6(2) . . . . ?
S1 C23 C24 C25 -177.27(15) . . . . ?
S1 C51 C52 C47 -178.12(17) . . . . ?
N1 C24 C25 C26 176.36(18) . . . . ?
N1 C50 C51 S1 -3.5(3) . . . . ?
N1 C50 C51 C52 176.55(19) . . . . ?
N1 C53 C54 C55 -175.71(19) . . . . ?
N1 C53 C58 C57 175.77(19) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C6 C13 C12 -136.1(2) . . . . ?
C1 C6 C13 C14 41.1(3) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C13 177.09(19) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C13 -177.37(19) . . . . ?
C5 C6 C13 C12 40.7(3) . . . . ?
C5 C6 C13 C14 -142.0(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C13 C14 C20 15.4(3) . . . . ?
C6 C13 C14 C21 -165.86(18) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C7 C12 C13 C6 48.1(3) . . . . ?
C7 C12 C13 C14 -129.3(2) . . . . ?
C8 C7 C12 C11 -2.9(3) . . . . ?
C8 C7 C12 C13 175.01(19) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C7 2.3(3) . . . . ?
C10 C11 C12 C13 -175.60(19) . . . . ?
C11 C12 C13 C6 -134.0(2) . . . . ?
C11 C12 C13 C14 48.6(3) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C12 C13 C14 C20 -167.50(18) . . . . ?
C12 C13 C14 C21 11.3(3) . . . . ?
C13 C14 C20 C15 43.4(3) . . . . ?
C13 C14 C20 C19 -138.3(2) . . . . ?
C13 C14 C21 C22 -132.7(2) . . . . ?
C13 C14 C21 C26 46.2(3) . . . . ?
C14 C21 C22 C23 172.01(18) . . . . ?
C14 C21 C26 C25 -173.27(18) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C15 C20 C14 -179.6(2) . . . . ?
C16 C15 C20 C19 2.2(3) . . . . ?
C16 C17 C18 C19 2.0(4) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C14 -179.6(2) . . . . ?
C18 C19 C20 C15 -1.3(3) . . . . ?
C20 C14 C21 C22 46.2(3) . . . . ?
C20 C14 C21 C26 -134.9(2) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
C21 C14 C20 C15 -135.4(2) . . . . ?
C21 C14 C20 C19 42.8(3) . . . . ?
C21 C22 C23 S1 -176.21(15) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C22 C21 C26 C25 5.7(3) . . . . ?
C22 C23 C24 N1 -177.59(18) . . . . ?
C22 C23 C24 C25 4.6(3) . . . . ?
C23 S1 C51 C50 -34.28(19) . . . . ?
C23 S1 C51 C52 145.67(18) . . . . ?
C23 C24 C25 C26 -5.8(3) . . . . ?
C24 N1 C50 C49 -126.5(2) . . . . ?
C24 N1 C50 C51 50.2(3) . . . . ?
C24 N1 C53 C54 -178.46(18) . . . . ?
C24 N1 C53 C58 1.8(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C26 C21 C22 C23 -7.0(3) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C28 C27 C32 C31 -1.8(4) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
C28 C29 C30 C39 -178.9(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C29 C30 C39 C36 53.4(3) . . . . ?
C29 C30 C39 C40 -125.9(3) . . . . ?
C30 C31 C32 C27 1.6(4) . . . . ?
C30 C39 C40 C46 -173.4(2) . . . . ?
C30 C39 C40 C47 9.1(4) . . . . ?
C31 C30 C39 C36 -122.9(3) . . . . ?
C31 C30 C39 C40 57.8(3) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
C34 C33 C38 C37 -1.7(6) . . . . ?
C34 C35 C36 C37 1.1(5) . . . . ?
C34 C35 C36 C39 179.2(3) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
C35 C36 C39 C30 -125.5(3) . . . . ?
C35 C36 C39 C40 53.8(4) . . . . ?
C36 C37 C38 C33 1.4(6) . . . . ?
C36 C39 C40 C46 7.3(4) . . . . ?
C36 C39 C40 C47 -170.1(2) . . . . ?
C37 C36 C39 C30 52.7(4) . . . . ?
C37 C36 C39 C40 -128.0(3) . . . . ?
C38 C33 C34 C35 1.7(6) . . . . ?
C39 C30 C31 C32 177.0(2) . . . . ?
C39 C36 C37 C38 -179.2(3) . . . . ?
C39 C40 C46 C41 48.1(4) . . . . ?
C39 C40 C46 C45 -134.7(3) . . . . ?
C39 C40 C47 C48 63.1(3) . . . . ?
C39 C40 C47 C52 -121.9(3) . . . . ?
C40 C47 C48 C49 171.6(2) . . . . ?
C40 C47 C52 C51 -171.9(2) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C42 C41 C46 C40 178.2(3) . . . . ?
C42 C41 C46 C45 1.0(4) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C40 -178.6(2) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?
C46 C40 C47 C48 -114.6(3) . . . . ?
C46 C40 C47 C52 60.4(3) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
C47 C40 C46 C41 -134.2(2) . . . . ?
C47 C40 C46 C45 42.9(3) . . . . ?
C47 C48 C49 C50 -1.4(4) . . . . ?
C48 C47 C52 C51 3.2(3) . . . . ?
C48 C49 C50 N1 -176.9(2) . . . . ?
C48 C49 C50 C51 6.5(3) . . . . ?
C49 C50 C51 S1 173.23(17) . . . . ?
C49 C50 C51 C52 -6.7(3) . . . . ?
C50 N1 C24 C23 -48.6(3) . . . . ?
C50 N1 C24 C25 129.3(2) . . . . ?
C50 N1 C53 C54 -15.3(3) . . . . ?
C50 N1 C53 C58 165.00(19) . . . . ?
C50 C51 C52 C47 1.8(3) . . . . ?
C51 S1 C23 C22 -146.13(17) . . . . ?
C51 S1 C23 C24 35.71(17) . . . . ?
C52 C47 C48 C49 -3.4(3) . . . . ?
C53 N1 C24 C23 115.8(2) . . . . ?
C53 N1 C24 C25 -66.4(3) . . . . ?
C53 N1 C50 C49 69.4(3) . . . . ?
C53 N1 C50 C51 -114.0(2) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C54 C53 C58 C57 -4.0(3) . . . . ?
C54 C55 C56 C57 -3.0(3) . . . . ?
C54 C55 C56 C59 175.8(2) . . . . ?
C55 C56 C57 C58 3.0(3) . . . . ?
C56 C57 C58 C53 0.5(3) . . . . ?
C58 C53 C54 C55 4.0(3) . . . . ?
C59 C56 C57 C58 -175.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
